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ASINEX-ZINC04999760

 MMsINC code: MMs00428792
Type: Neutral
Formula: C18H17ClN2O
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)CNCc1ccncc1
InChI:   InChI=1/C18H17ClN2O/c1-13-2-3-15(10-17(13)19)18-5-4-16(22-18)12-21-11-14-6-8-20-9-7-14/h2-10,21H,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.8 g/mol  logS: -4.67665  SlogP: 5.12602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568968  Sterimol/B1: 3.55403  Sterimol/B2: 3.60519  Sterimol/B3: 4.09918
  Sterimol/B4: 6.28422  Sterimol/L: 17.5827 
 
 Surface and Volume Properties
  Accessible surface: 588.446  Positive charged surface: 354.202  Negative charged surface: 234.244  Volume: 303.375
  Hydrophobic surface: 538.779  Hydrophilic surface: 49.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00428793
ASINEX-ZINC04999760